Spectroscopy

ADF is a popular tool to predict and understand magnetic, electric, optical and vibrational spectra, from NMR to X-ray. The combination of relativistic Hamiltonians and Slater orbitals with the correct asymptotic behavior yield accurate spectroscopic properties, in particular for transition metals and heavy elements.

Non-linear optical properties with ADF: TPA, THG

Selected spectroscopic properties

Try ADF yourself!